A1BCE
Summary
| Name: | (1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol |
| Formula: | C13 H18 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 262.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol |
| OpenEye OEToolkits | 3.1.0.0 | 1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexane-1,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O2/c18-9-1-4-13(19,5-2-9)7-15-12-10-3-6-14-11(10)16-8-17-12/h3,6,8-9,18-19H,1-2,4-5,7H2,(H2,14,15,16,17)/t9-,13- |
| InChIKey | InChI | 1.06 | LJDUYDRHBSCVTB-GMZHKTEUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NCC3(CCC(CC3)O)O |
